3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide

C18H19N5O — CID 166417680

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(Cn3cccn3)cc2)N=N1
InChIInChI=1S/C18H19N5O/c1-2-3-10-18(21-22-18)11-9-17(24)20-16-7-5-15(6-8-16)14-23-13-4-12-19-23/h1,4-8,12-13H,3,9-11,14H2,(H,20,24)
InChIKeyZPBGFDBGHFYIKR-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.23
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 166417680) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID166417680
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(Cn3cccn3)cc2)N=N1
InChIInChI=1S/C18H19N5O/c1-2-3-10-18(21-22-18)11-9-17(24)20-16-7-5-15(6-8-16)14-23-13-4-12-19-23/h1,4-8,12-13H,3,9-11,14H2,(H,20,24)
InChIKeyZPBGFDBGHFYIKR-UHFFFAOYSA-N
XLogP3.23
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
CID 60933846
5-chloro-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 60933639
5-hydroxy-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 79199425
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
CID 166423141
2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166417884
3-(cyclopropylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 60927530
1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
CID 154772233
1-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 47442545
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 154877186
1-amino-N-[4-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119715469
(2R)-2-amino-4-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 104902970

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 166417680) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide is C#CCCC1(CCC(=O)Nc2ccc(Cn3cccn3)cc2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is ZPBGFDBGHFYIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-2-3-10-18(21-22-18)11-9-17(24)20-16-7-5-15(6-8-16)14-23-13-4-12-19-23/h1,4-8,12-13H,3,9-11,14H2,(H,20,24).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 321.38 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 166417680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).